GENERAL INFO

Title: 000210315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 5 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1619.28248341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1018 0.4395 1.1676 6.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9623 -122.8358 -125.6253 -0.7620 2.9072 0.2660

JOB |

Energies

Energy Value Units
SCF Done: -1619.28237600 Eh
Zero-point correction 0.314162 Eh
Thermal correction to Energy 0.335996 Eh
Thermal correction to Enthalpy 0.336940 Eh
Thermal correction to Gibbs Free Energy 0.257958 Eh
Sum of electronic and zero-point Energies -1618.968214 Eh
Sum of electronic and thermal Energies -1618.946380 Eh
Sum of electronic and thermal Enthalpies -1618.945436 Eh
Sum of electronic and thermal Free Energies -1619.024418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1603 -0.0358 0.9121 6.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6979 -122.9017 -125.7750 1.6213 -5.4898 -0.6282

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